(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide

C24H23ClN4O2S — CID 41101622

IUPAC(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C24H23ClN4O2S/c1-16(21(30)28-24(15-26)13-7-2-8-14-24)32-23-27-19-11-5-3-9-17(19)22(31)29(23)20-12-6-4-10-18(20)25/h3-6,9-12,16H,2,7-8,13-14H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyVHPJODJFFWFFEE-INIZCTEOSA-N
MW466.99 g/mol
LogP4.86
Rot. Bonds5

About (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide

(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide (PubChem CID 41101622) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
PubChem CID41101622
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C24H23ClN4O2S/c1-16(21(30)28-24(15-26)13-7-2-8-14-24)32-23-27-19-11-5-3-9-17(19)22(31)29(23)20-12-6-4-10-18(20)25/h3-6,9-12,16H,2,7-8,13-14H2,1H3,(H,28,30)/t16-/m0/s1
InChIKeyVHPJODJFFWFFEE-INIZCTEOSA-N
XLogP4.86
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532258
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
N-(1-cyanocyclohexyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4819488
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487
(2S)-2-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpropanamide
CID 8665827
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 4822981
methyl (2S)-2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 41467132
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 31178430
2-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutan-2-yl)propanamide
CID 42736167
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 16532681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide (CID 41101622) is (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide is C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1Cl)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is VHPJODJFFWFFEE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-16(21(30)28-24(15-26)13-7-2-8-14-24)32-23-27-19-11-5-3-9-17(19)22(31)29(23)20-12-6-4-10-18(20)25/h3-6,9-12,16H,2,7-8,13-14H2,1H3,(H,28,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 466.99 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 41101622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).